Vibrational Frequencies calculated at AM1
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3108 |
2964 |
15.85 |
441.34 |
0.10 |
0.19 |
2 |
A' |
1720 |
1640 |
0.04 |
38.37 |
0.71 |
0.83 |
3 |
A' |
1530 |
1458 |
11.35 |
40.12 |
0.73 |
0.84 |
4 |
A' |
1234 |
1177 |
195.83 |
102.02 |
0.20 |
0.34 |
5 |
A" |
2982 |
2843 |
9.81 |
346.09 |
0.75 |
0.86 |
6 |
A" |
1512 |
1442 |
16.66 |
49.75 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6042.6 cm
-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 5761.6 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.